MMsINC Database Search


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MMsINC code: MMs01393304

Type: Ionized
Formula: C₁₆H₁₉BrN₃O+

SMILES:

Brc1cc(cnc1)C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C16H18BrN3O/c1-20(2)15(12-6-4-3-5-7-12)11-19-16(21)13-8-14(17)10-18-9-13/h3-10,15H,11H2,1-2H3,(H,19,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1101 kcal/mol

Physical Properties
Molecular Weight: 349.252 g/mol	logS: -3.00466	SlogP: 1.5552	Reactive groups: 0

Topological Properties
Globularity: 0.0955696	Sterimol/B1: 2.1604	Sterimol/B2: 3.29793	Sterimol/B3: 5.65768
Sterimol/B4: 6.6073	Sterimol/L: 16.5094

Surface and Volume Properties
Accessible surface: 559.836	Positive charged surface: 356.455	Negative charged surface: 203.382	Volume: 310.25
Hydrophobic surface: 479.158	Hydrophilic surface: 80.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01393303
ENAMINE-ZINC03356930